MolNFT v1 · #171607 · protein
Isopenicillin N synthase in complex with fe, O2 and acv under cryo conditions.
6ZAP: “Isopenicillin N synthase in complex with fe, O2 and acv under cryo conditions.”. X-ray diffraction, 4 ligands (ACV, FE, SO4), 1 pocket (best druggability 0.81). MolNFT v1 #171607 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6ZAP
- Type
- protein
- Length
- 329 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isopenicillin N synthase
- EC
- 1.21.3.1
- UniProt
- P05326
- Ligands
- ACV, FE, SO4, OXY
- Pockets
- 1 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isopenicillin N synthase (EC 1.21.3.1) | protein | 329 | 30% helix, 21% strand | P05326 |
Ligands and binding sites
- ACV · L-D-(A-aminoadipoyl)-L-cysteinyl-D-valine · ligand · chains A
- FE · Fe (III) ion · metal · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- OXY · Oxygen molecule · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 525 | 0.81 | 0.87 | 67 | ACV, OXY, FE |
Compared structures
- 6ZAP · Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions. · the same entry in another collection · chain A against A, TM-score 1.00
- P05326 · AlphaFold monomer V2.0 prediction for isopenicillin N synthase (P05326) · a predicted model of the same protein · chain A against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P05326
- Elsewhere: RCSB PDB 6ZAP · PDBe 6ZAP · UniProt P05326
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